IFLAB-ZINC04583734

MMsINC code: MMs02061615

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(cc1)CC
• InChI: InChI=1/C18H21N3O4S/c1-2-13-3-7-15(8-4-13)21-18(23)17(22)20-12-11-14-5-9-16(10-6-14)26(19,24)25/h3-10H,2,11-12H2,1H3,(H,20,22)(H,21,23)(H2,19,24,25)

Potential Energy
Epot(MMFF94)=57.3936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.449 g/mol
• logS: -4.80466
• SlogP: 1.19374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0242911
• Sterimol/B1: 2.50394
• Sterimol/B2: 2.62044
• Sterimol/B3: 4.64312
• Sterimol/B4: 5.07095
• Sterimol/L: 22.8698

Surface and Volume Properties

• Accessible surface: 664.9
• Positive charged surface: 386.637
• Negative charged surface: 278.263
• Volume: 343.875
• Hydrophobic surface: 409.628
• Hydrophilic surface: 255.272

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1